N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 426436
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)Cc1nccn1C
• InChI: InChI=1S/C18H17F3N4O3/c1-24-7-6-22-16(24)10-25(2)17(26)15-9-14(28-23-15)11-27-13-5-3-4-12(8-13)18(19,20)21/h3-9H,10-11H2,1-2H3
• InChIKey: IPPGIIXXNNYRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7404182
• LogD (pH = 7.4): 2.271461
• Log P: 2.289131
• 摩尔折射率: 94.7179 cm^3
• 极化性: 34.38771 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -4.27
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6